4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one

C37H68O5 — CID 14759338

IUPAC4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCCCCCCCCCC2=CC(C)OC2=O)O1
InChIInChI=1S/C37H68O5/c1-3-4-5-6-7-8-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3
InChIKeyBDGWQMLWIGDEKO-UHFFFAOYSA-N
MW592.95 g/mol
LogP9.90
Rot. Bonds28

About 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one

4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one (PubChem CID 14759338) has the molecular formula C37H68O5 and a molecular weight of 592.95 g/mol. Its IUPAC name is 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
PubChem CID14759338
Molecular FormulaC37H68O5
Molecular Weight592.95 g/mol
Exact Mass592.51
IUPAC Name4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCCCCCCCCCC2=CC(C)OC2=O)O1
InChIInChI=1S/C37H68O5/c1-3-4-5-6-7-8-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3
InChIKeyBDGWQMLWIGDEKO-UHFFFAOYSA-N
XLogP9.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.95
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one (CID 14759338) is 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCCCCCCCCCC2=CC(C)OC2=O)O1.
What is the InChIKey of 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?
The InChIKey is BDGWQMLWIGDEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68O5/c1-3-4-5-6-7-8-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3.
What are the key properties of 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?
4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one has a molecular weight of 592.95 g/mol, XLogP of 9.90, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 14759338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).